(2S)-2-azaniumyl-3-chloropropanoate

• ChemBase ID: 1509
• Molecular Formular: C3H6ClNO2
• Molecular Mass: 123.53824
• Monoisotopic Mass: 123.00870612
• SMILES: [NH3+][C@H](CCl)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)[C@H]([NH3+])CCl
• InChI: InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
• InChIKey: ASBJGPTTYPEMLP-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-azaniumyl-3-chloropropanoate
• IUPAC Traditional name: 3-chloroalaninate
• Synonyms: 3-Chloroalaninate

Database IDs

• PubChem SID: 160964967; 46508482
• PubChem CID: 5287866

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7038734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5330448
• LogD (pH = 7.4): -2.5628076
• Log P: -2.5328991
• Molar Refractivity: 47.2219 cm^3
• Polarizability: 10.140508 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.57
• LOG S: -1.03
• Solubility (Water): 1.66e+01 g/l

DETAILS

DrugBank - DB01735

Drug information: experimental